CID 20528412

Isoquinoline-8-carboxaldehyde

Structural Information

Molecular Formula
C10H7NO
SMILES
C1=CC2=C(C=NC=C2)C(=C1)C=O
InChI
InChI=1S/C10H7NO/c12-7-9-3-1-2-8-4-5-11-6-10(8)9/h1-7H
InChIKey
KPYBESJNSLIHRF-UHFFFAOYSA-N
Compound name
isoquinoline-8-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

102
Patents

157.05276 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.060036 128.6
[M+Na]+ 180.041978 138.4
[M-H]- 156.045484 132.2
[M+NH4]+ 175.086583 149.4
[M+K]+ 196.015918 135.2
[M+H-H2O]+ 140.050020 122.1
[M+HCOO]- 202.050961 152.0
[M+CH3COO]- 216.066611 143.0
[M+Na-2H]- 178.027426 139.1
[M]+ 157.05221142 129.3
[M]- 157.05330858 129.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe